2-[(oxolan-3-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 558175
• Molecular Formular: C13H18N2O5S2
• Molecular Mass: 346.42242
• Monoisotopic Mass: 346.06571369
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCC1COCC1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCC1COCC1
• InChI: InChI=1S/C13H18N2O5S2/c16-12(17)11-9-1-3-14-6-10(9)21-13(11)22(18,19)15-5-8-2-4-20-7-8/h8,14-15H,1-7H2,(H,16,17)
• InChIKey: HNEWPRSMVVMDAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(oxolan-3-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(oxolan-3-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-{[(tetrahydrofuran-3-ylmethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8395052
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.314517
• LogD (pH = 7.4): -2.4149415
• Log P: -2.3152208
• Molar Refractivity: 81.5699 cm^3
• Polarizability: 32.236794 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.64
• LOG S: -1.18
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 4